5-prop-2-enyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione

C15H16N2O2 — CID 75238889

IUPAC5-prop-2-enyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
SMILESC=CCN1C(=O)C2CCCN2C(=O)c2ccccc21
InChIInChI=1S/C15H16N2O2/c1-2-9-16-12-7-4-3-6-11(12)14(18)17-10-5-8-13(17)15(16)19/h2-4,6-7,13H,1,5,8-10H2
InChIKeyBFVKIGHOXGKURH-UHFFFAOYSA-N
MW256.31 g/mol
LogP1.82
Rot. Bonds2

About 5-prop-2-enyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione

5-prop-2-enyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione (PubChem CID 75238889) has the molecular formula C15H16N2O2 and a molecular weight of 256.31 g/mol. Its IUPAC name is 5-prop-2-enyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione.

Molecular Properties

Compound Name5-prop-2-enyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
PubChem CID75238889
Molecular FormulaC15H16N2O2
Molecular Weight256.31 g/mol
Exact Mass256.12
IUPAC Name5-prop-2-enyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
SMILESC=CCN1C(=O)C2CCCN2C(=O)c2ccccc21
InChIInChI=1S/C15H16N2O2/c1-2-9-16-12-7-4-3-6-11(12)14(18)17-10-5-8-13(17)15(16)19/h2-4,6-7,13H,1,5,8-10H2
InChIKeyBFVKIGHOXGKURH-UHFFFAOYSA-N
XLogP1.82
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-prop-2-enyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The IUPAC name of 5-prop-2-enyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione (CID 75238889) is 5-prop-2-enyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione.
What is the SMILES notation for 5-prop-2-enyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The canonical SMILES for 5-prop-2-enyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione is C=CCN1C(=O)C2CCCN2C(=O)c2ccccc21.
What is the InChIKey of 5-prop-2-enyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
The InChIKey is BFVKIGHOXGKURH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2/c1-2-9-16-12-7-4-3-6-11(12)14(18)17-10-5-8-13(17)15(16)19/h2-4,6-7,13H,1,5,8-10H2.
What are the key properties of 5-prop-2-enyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione?
5-prop-2-enyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione has a molecular weight of 256.31 g/mol, XLogP of 1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-prop-2-enyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione is sourced from PubChem (CID 75238889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).